5-Methyl-3-isoxazolepropionic acid , CAS No.80073-32-1

CAS: 80073-32-1 Cat. No.: M1026464 Formula: C₇H₉NO₃ Peso molecolare: 155.150 Numero EC: 899-839-0

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CC1=CC(=NO1)CCC(=O)O

IUPAC Name

3-(5-methyl-1,2-oxazol-3-yl)propanoic acid

InChIKey

XSJUUJCTQWMNNG-UHFFFAOYSA-N

INCHI

1S/C7H9NO3/c1-5-4-6(8-11-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)

Peso molecolare

155.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Isoxazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 155.150 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 155.058 Da
• Monoisotopic Mass: 155.058 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 80073-32-1, the molecular formula is C7H9NO3, and the molecular weight is 155.150 g/mol. InChIKey XSJUUJCTQWMNNG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.